3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid

C25H26ClN3O4 — CID 156876214

IUPAC3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(N3CCC4(CC3)CC4)cc(=O)c2c1
InChIInChI=1S/C25H26ClN3O4/c1-14-11-16(15(2)27-18-3-4-20(26)28-22(18)24(31)32)23-17(12-14)19(30)13-21(33-23)29-9-7-25(5-6-25)8-10-29/h3-4,11-13,15,27H,5-10H2,1-2H3,(H,31,32)
InChIKeyHJEXIVZFFFKWPK-UHFFFAOYSA-N
MW467.95 g/mol
LogP5.40
Rot. Bonds5

About 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid

3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid (PubChem CID 156876214) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
PubChem CID156876214
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Name3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(N3CCC4(CC3)CC4)cc(=O)c2c1
InChIInChI=1S/C25H26ClN3O4/c1-14-11-16(15(2)27-18-3-4-20(26)28-22(18)24(31)32)23-17(12-14)19(30)13-21(33-23)29-9-7-25(5-6-25)8-10-29/h3-4,11-13,15,27H,5-10H2,1-2H3,(H,31,32)
InChIKeyHJEXIVZFFFKWPK-UHFFFAOYSA-N
XLogP5.40
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
The IUPAC name of 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid (CID 156876214) is 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid.
What is the SMILES notation for 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
The canonical SMILES for 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(N3CCC4(CC3)CC4)cc(=O)c2c1.
What is the InChIKey of 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
The InChIKey is HJEXIVZFFFKWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-14-11-16(15(2)27-18-3-4-20(26)28-22(18)24(31)32)23-17(12-14)19(30)13-21(33-23)29-9-7-25(5-6-25)8-10-29/h3-4,11-13,15,27H,5-10H2,1-2H3,(H,31,32).
What are the key properties of 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid has a molecular weight of 467.95 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 156876214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).